2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol

C20H22ClN5O — CID 122187389

IUPAC2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C20H22ClN5O/c21-15-5-7-16(8-6-15)22-19-17-3-1-2-4-18(17)23-20(24-19)26-11-9-25(10-12-26)13-14-27/h1-8,27H,9-14H2,(H,22,23,24)
InChIKeyGJEDYNSZFXRQPO-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.14
Rot. Bonds5

About 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol

2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol (PubChem CID 122187389) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol
PubChem CID122187389
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIInChI=1S/C20H22ClN5O/c21-15-5-7-16(8-6-15)22-19-17-3-1-2-4-18(17)23-20(24-19)26-11-9-25(10-12-26)13-14-27/h1-8,27H,9-14H2,(H,22,23,24)
InChIKeyGJEDYNSZFXRQPO-UHFFFAOYSA-N
XLogP3.14
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol (CID 122187389) is 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1.
What is the InChIKey of 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is GJEDYNSZFXRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c21-15-5-7-16(8-6-15)22-19-17-3-1-2-4-18(17)23-20(24-19)26-11-9-25(10-12-26)13-14-27/h1-8,27H,9-14H2,(H,22,23,24).
What are the key properties of 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol?
2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 383.88 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-chloroanilino)quinazolin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 122187389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).